2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

C14H15N3O5S — CID 25237328

IUPAC2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H15N3O5S/c1-9-6-10(2)14(11(3)7-9)23(20,21)16-15-8-12-4-5-13(22-12)17(18)19/h4-8,16H,1-3H3/b15-8+
InChIKeyHUGZUMXHLNSBLI-OVCLIPMQSA-N
MW337.36 g/mol
LogP2.43
Rot. Bonds5

About 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide

2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (PubChem CID 25237328) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
PubChem CID25237328
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H15N3O5S/c1-9-6-10(2)14(11(3)7-9)23(20,21)16-15-8-12-4-5-13(22-12)17(18)19/h4-8,16H,1-3H3/b15-8+
InChIKeyHUGZUMXHLNSBLI-OVCLIPMQSA-N
XLogP2.43
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N'-[(Z)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237401
3-(diethylsulfamoyl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6901828
3,4-dimethyl-N'-[(Z)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237325
4-methyl-N'-[(5-nitro-2-furyl)methylene]benzenesulfonohydrazide
CID 5364312
3-methyl-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide
CID 6870982
4-fluoro-N'-[(Z)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 25237323
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-sulfamoylbenzamide
CID 45109608
2-methyl-4-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]benzene-1-sulfonic acid
CID 4199450
4-methyl-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzenesulfonohydrazide
CID 5341194
4-fluoro-N-[(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide
CID 24819637
4-methyl-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
CID 2725404
4-methyl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzenesulfonamide
CID 6288195

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide (CID 25237328) is 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
The InChIKey is HUGZUMXHLNSBLI-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-9-6-10(2)14(11(3)7-9)23(20,21)16-15-8-12-4-5-13(22-12)17(18)19/h4-8,16H,1-3H3/b15-8+.
What are the key properties of 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide?
2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide has a molecular weight of 337.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 25237328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).